Project name: 29c2322de6d1452

Chain sequence(s)	A: SSIEEVKKMLEDMIKEVECILKKGESSEKILEKVREMIEKILKKVECDGQDAQMIQEVREMLNKMIEEVECKLKKGESSSVILEQVKEMAKKILDKVEKQSS
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	Yes
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:13)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:13)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:13)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:13)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:13)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:13)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:05:45)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/29c2322de6d1452/tmp/folded.pdb                (00:05:45)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:18)

• Minimal score value: -4.1458
• Maximal score value: 0.0
• Average score: -2.1412
• Total score value: -218.4063

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index	residue name	chain	Aggrescan4D score	mutation
1	S	A	-1.1744
2	S	A	-1.3653
3	I	A	-2.0237
4	E	A	-2.9322
5	E	A	-2.8550
6	V	A	0.0000
7	K	A	-3.3057
8	K	A	-3.3292
9	M	A	-2.5812
10	L	A	0.0000
11	E	A	-3.4048
12	D	A	-3.3092
13	M	A	0.0000
14	I	A	-2.3616
15	K	A	-2.9818
16	E	A	-2.4594
17	V	A	0.0000
18	E	A	-2.4820
19	C	A	-1.9997
20	I	A	0.0000
21	L	A	0.0000
22	K	A	-3.1595
23	K	A	-3.2604
24	G	A	-2.6479
25	E	A	-3.0624
26	S	A	-2.2804
27	S	A	-2.4589
28	E	A	-3.2208
29	K	A	-3.2466
30	I	A	0.0000
31	L	A	-2.9043
32	E	A	-3.8668
33	K	A	-3.2710
34	V	A	0.0000
35	R	A	-4.1432
36	E	A	-4.0669
37	M	A	-3.0503
38	I	A	0.0000
39	E	A	-4.1458
40	K	A	-3.4212
41	I	A	0.0000
42	L	A	-2.5772
43	K	A	-3.2120
44	K	A	-2.5787
45	V	A	0.0000
46	E	A	-3.2126
47	C	A	-1.4334
48	D	A	-2.0861
49	G	A	-1.8049
50	Q	A	-2.3659
51	D	A	-3.0321
52	A	A	-2.0663
53	Q	A	-2.4540
54	M	A	0.0000
55	I	A	-2.7533
56	Q	A	-3.1027
57	E	A	-3.2617
58	V	A	0.0000
59	R	A	-4.0907
60	E	A	-3.7973
61	M	A	-2.8690
62	L	A	0.0000
63	N	A	-3.5394
64	K	A	-3.3299
65	M	A	0.0000
66	I	A	-2.4966
67	E	A	-2.8642
68	E	A	-2.4081
69	V	A	0.0000
70	E	A	-2.4681
71	C	A	-1.9069
72	K	A	-2.1765
73	L	A	-2.3873
74	K	A	-2.9868
75	K	A	-3.0838
76	G	A	-2.3809
77	E	A	-1.9332
78	S	A	-0.8493
79	S	A	-1.1232
80	S	A	-0.9500
81	V	A	-0.6364
82	I	A	0.0000
83	L	A	-1.4708
84	E	A	-2.5015
85	Q	A	-2.0949
86	V	A	0.0000
87	K	A	-3.2377
88	E	A	-3.6039
89	M	A	0.0000
90	A	A	0.0000
91	K	A	-3.8355
92	K	A	-3.4549
93	I	A	0.0000
94	L	A	-3.0198
95	D	A	-3.7711
96	K	A	-3.1913
97	V	A	0.0000
98	E	A	-3.6522
99	K	A	-3.4947
100	Q	A	-2.8787
101	S	A	-1.8000
102	S	A	-1.4092

Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is globular. Max score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-2.315	0.0988
4.5	-2.4921	0.0
5.0	-2.7278	0.0
5.5	-2.9741	0.0
6.0	-3.1705	0.0
6.5	-3.2652	0.0
7.0	-3.2455	0.0
7.5	-3.1407	0.0
8.0	-2.9904	0.0
8.5	-2.8179	0.0
9.0	-2.6317	0.0